[lammps-users] A simple example water MD input?

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1

I just happen to be playing with tip4p water now. Here you go. Please note that I converted the LJ parameters, bond, and angle stiffnesses from kcal/mol to eV. The lammps help page for water gives the units as real and I needed metal for something else I was working on. Feel free to double check the unit conversions.

Dave

h2o.dat (297 KB)

h2o.lmp (712 Bytes)

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There is also a benchmark SPC/E model with input files
given here:

http://lammps.sandia.gov/bench.html#potentials

Steve